CID 95566013

(h-cys-4mbetana)2 acetate salt

Structural Information

Molecular Formula
C28H30N4O4S2
SMILES
COC1=CC(=CC2=CC=CC=C21)NC(=O)[C@H](CSSC[C@@H](C(=O)NC3=CC4=CC=CC=C4C(=C3)OC)N)N
InChI
InChI=1S/C28H30N4O4S2/c1-35-25-13-19(11-17-7-3-5-9-21(17)25)31-27(33)23(29)15-37-38-16-24(30)28(34)32-20-12-18-8-4-6-10-22(18)26(14-20)36-2/h3-14,23-24H,15-16,29-30H2,1-2H3,(H,31,33)(H,32,34)/t23-,24-/m0/s1
InChIKey
FCVXUFBQQGTXTP-ZEQRLZLVSA-N
Compound name
(2R)-2-amino-3-[[(2R)-2-amino-3-[(4-methoxynaphthalen-2-yl)amino]-3-oxopropyl]disulfanyl]-N-(4-methoxynaphthalen-2-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

550.17084 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.17812 220.3
[M+Na]+ 573.16006 221.7
[M-H]- 549.16356 224.6
[M+NH4]+ 568.20466 225.0
[M+K]+ 589.13400 216.1
[M+H-H2O]+ 533.16810 210.7
[M+HCOO]- 595.16904 229.4
[M+CH3COO]- 609.18469 258.6
[M+Na-2H]- 571.14551 223.1
[M]+ 550.17029 224.7
[M]- 550.17139 224.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.